Chemoinformaics analysis of NONAN-2-ONE
Molecular Weight | 142.242 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 1 |
Exact Molecular Weight | 142.136 | nRing | 0 |
Solubility: LogS | -2.482 | nHRing | 0 |
Solubility: LogP | 2.881 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 27.8343 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.521 |
Synth | 1.653 |
Natural Product Likeliness | 0.723 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.027 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.413 |
MDCK | 0.0000193 |
BBB | 0.997 |
PPB | 0.881534 |
VDSS | 0.773 |
FU | 0.160368 |
CYP1A2-inh | 0.892 |
CYP1A2-sub | 0.864 |
CYP2c19-inh | 0.436 |
CYP2c19-sub | 0.719 |
CYP2c9-inh | 0.272 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.514 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.134 |
CL | 6.996 |
T12 | 0.748 |
hERG | 0.066 |
Ames | 0.006 |
ROA | 0.04 |
SkinSen | 0.542 |
Carcinogencity | 0.111 |
EI | 0.974 |
Respiratory | 0.124 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.944942 |